Trait GeomDriverAPI 

pub trait GeomDriverAPI: Send {
    // Required method
    fn calc_new(&mut self, coords: &[f64], dirname: &str) -> GradOutput;
}

Trait API to be implemented in electronic structure code for geomeTRIC PyO3 binding.

Required Methods

fn calc_new(&mut self, coords: &[f64], dirname: &str) -> GradOutput

Calculate the energy and gradient of the system.

This trait corresponds to the calc_new method in the Engine class in geomeTRIC.

Arguments

• coords - The coordinates of the system, flattened (natom * 3), with dimension of coordinate (3) to be contiguous.
• dirname - The directory to run the calculation in. Can be set to dummy if directory is not required for gradient computation.

Returns

A GradOutput struct containing the energy and gradient of the system.

Implementors